1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene

C20H25BrO2 — CID 139964925

IUPAC1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene
SMILESCOCOc1c(-c2cc(C)ccc2Br)cc(C)cc1C(C)(C)C
InChIInChI=1S/C20H25BrO2/c1-13-7-8-18(21)15(9-13)16-10-14(2)11-17(20(3,4)5)19(16)23-12-22-6/h7-11H,12H2,1-6H3
InChIKeyNWCLUQLZZZFNNX-UHFFFAOYSA-N
MW377.32 g/mol
LogP6.01
Rot. Bonds4

About 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene

1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene (PubChem CID 139964925) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene
PubChem CID139964925
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Name1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene
SMILESCOCOc1c(-c2cc(C)ccc2Br)cc(C)cc1C(C)(C)C
InChIInChI=1S/C20H25BrO2/c1-13-7-8-18(21)15(9-13)16-10-14(2)11-17(20(3,4)5)19(16)23-12-22-6/h7-11H,12H2,1-6H3
InChIKeyNWCLUQLZZZFNNX-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene (CID 139964925) is 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene is COCOc1c(-c2cc(C)ccc2Br)cc(C)cc1C(C)(C)C.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene?
The InChIKey is NWCLUQLZZZFNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrO2/c1-13-7-8-18(21)15(9-13)16-10-14(2)11-17(20(3,4)5)19(16)23-12-22-6/h7-11H,12H2,1-6H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene?
1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene has a molecular weight of 377.32 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-3-tert-butyl-2-(methoxymethoxy)-5-methylbenzene is sourced from PubChem (CID 139964925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).